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Theoretical Chemistry

Theoretical chemistry is strong in this department, which is well-equipped for theoretical research. Much of the simulation work is carried out on computer workstations; some very large simulations are also carried out on state-of-the-art parallel computers. A computer facility, including an extensive collection of modern software and hardware for theoretical chemistry calculations and mathematical analysis, is available to all graduate students for coursework and research.


New methodology for computer simulations is a major focus. Techniques for determining free energy differences and free energy barriers to transitions in classical and quantum systems are being developed and applied to solvation, and rates of diffusion and reactions at surfaces. Quantum Monte Carlo methods are being applied to analysis of large amplitude vibrations in weakly bound atomic and molecular clusters.


Atomic structure and dynamics in liquids, crystals and amorphous solids are studied with a variety of theoretical techniques. Examples are interfaces of liquids, for example, water at electrode surfaces and molten silicon at the liquid-solid interface. Atomic ordering and relaxation dynamics in dense and supercooled liquids is studied by simulations of simple model systems and realistic models of metal alloys and molecular fluids. The dynamics of crystal growth is investigated to identify atomic scale processes influencing the morphology of the growing crystal.


Much theoretical and computer simulation effort is directed toward biological systems. The conformational dynamics of proteins in solution is an active area of research, as is the development of programs that predict protein structure from the amino acid sequence. Theoretical studies of the Brownian dynamics of linear and circular DNAs and of changes in their thermodynamic and structural properties upon supercoiling is another area of research interest.

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